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Understanding the CH 4 Conversion over Metal Dimers from First Principles.
- Source :
-
Nanomaterials (Basel, Switzerland) [Nanomaterials (Basel)] 2022 Apr 29; Vol. 12 (9). Date of Electronic Publication: 2022 Apr 29. - Publication Year :
- 2022
-
Abstract
- Inspired by the advantages of bi-atom catalysts and recent exciting progresses of nanozymes, by means of density functional theory (DFT) computations, we explored the potential of metal dimers embedded in phthalocyanine monolayers (M <subscript>2</subscript> -Pc), which mimics the binuclear centers of methane monooxygenase, as catalysts for methane conversion using H <subscript>2</subscript> O <subscript>2</subscript> as an oxidant. In total, 26 transition metal (from group IB to VIIIB) and four main group metal (M = Al, Ga, Sn and Bi) dimers were considered, and two methane conversion routes, namely *O-assisted and *OH-assisted mechanisms were systematically studied. The results show that methane conversion proceeds via an *OH-assisted mechanism on the Ti <subscript>2</subscript> -Pc, Zr <subscript>2</subscript> -Pc and Ta <subscript>2</subscript> -Pc, a combination of *O- and *OH-assisted mechanism on the surface of Sc <subscript>2</subscript> -Pc, respectively. Our theoretical work may provide impetus to developing new catalysts for methane conversion and help stimulate further studies on metal dimer catalysts for other catalytic reactions.
Details
- Language :
- English
- ISSN :
- 2079-4991
- Volume :
- 12
- Issue :
- 9
- Database :
- MEDLINE
- Journal :
- Nanomaterials (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 35564225
- Full Text :
- https://doi.org/10.3390/nano12091518